GENERAL INFO

Title: 000017310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -366.082257337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -1.4708 0.0114 1.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5664 -33.2317 -53.9174 -0.0008 0.0020 -0.0997

JOB |

Energies

Energy Value Units
SCF Done: -366.082257336 Eh
Zero-point correction 0.183045 Eh
Thermal correction to Energy 0.192116 Eh
Thermal correction to Enthalpy 0.193060 Eh
Thermal correction to Gibbs Free Energy 0.149465 Eh
Sum of electronic and zero-point Energies -365.899213 Eh
Sum of electronic and thermal Energies -365.890141 Eh
Sum of electronic and thermal Enthalpies -365.889197 Eh
Sum of electronic and thermal Free Energies -365.932792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.9553 0.0074 0.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5664 -33.4916 -53.9178 0.0007 0.0003 0.0287

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